2-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 571257
• 分子式: C15H20N2O5S2
• 平均质量: 372.4597
• 单一同位素质量: 372.08136375
• SMILES: S(=O)(=O)(c1c(c2c(s1)CNCC2)C(=O)O)N1[C@H]2C[C@@H](C[C@@H]1CC2)O
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C15H20N2O5S2/c18-10-5-8-1-2-9(6-10)17(8)24(21,22)15-13(14(19)20)11-3-4-16-7-12(11)23-15/h8-10,16,18H,1-7H2,(H,19,20)/t8-,9+,10+
• InChIKey: FMFDDMCIGGDTIH-MYJAWHEDSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-ylsulfonyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-{[(3-endo)-3-hydroxy-8-azabicyclo[3.2.1]oct-8-yl]sulfonyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8388627
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.266202
• LogD (pH = 7.4): -2.3549976
• Log P: -2.2670088
• 摩尔折射率: 88.4786 cm^3
• 极化性: 35.104725 Å^3
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.12
• LOG S: -1.81
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 2